methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate

C16H21Cl2NO4 — CID 7324378

IUPACmethyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2NO4/c1-9(2)7-13(16(21)22-4)19-15(20)10(3)23-14-6-5-11(17)8-12(14)18/h5-6,8-10,13H,7H2,1-4H3,(H,19,20)/t10-,13-/m0/s1
InChIKeyNNIRVRIXSKMBHF-GWCFXTLKSA-N
MW362.25 g/mol
LogP3.46
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate (PubChem CID 7324378) has the molecular formula C16H21Cl2NO4 and a molecular weight of 362.25 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
PubChem CID7324378
Molecular FormulaC16H21Cl2NO4
Molecular Weight362.25 g/mol
Exact Mass361.08
IUPAC Namemethyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2NO4/c1-9(2)7-13(16(21)22-4)19-15(20)10(3)23-14-6-5-11(17)8-12(14)18/h5-6,8-10,13H,7H2,1-4H3,(H,19,20)/t10-,13-/m0/s1
InChIKeyNNIRVRIXSKMBHF-GWCFXTLKSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126024856
2-(2,4-dichlorophenoxy)-N-(6-methylheptan-2-yl)propanamide
CID 3347713
N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-3-methylbutanehydrazide
CID 41387582
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 2169643
4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid
CID 126024150
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61138004
(2R)-2-(2,4-dichlorophenoxy)-N-ethoxypropanamide
CID 30690113
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 3825551
(2S)-2-(2,4-dichlorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 7046351
2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide
CID 4098989
(2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide
CID 126019958

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate (CID 7324378) is methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate?
The InChIKey is NNIRVRIXSKMBHF-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H21Cl2NO4/c1-9(2)7-13(16(21)22-4)19-15(20)10(3)23-14-6-5-11(17)8-12(14)18/h5-6,8-10,13H,7H2,1-4H3,(H,19,20)/t10-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate has a molecular weight of 362.25 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 7324378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).